3-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]pyrazol-1-yl]propanenitrile

C20H13F3N4O3 — CID 139468071

IUPAC3-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)cn1
InChIInChI=1S/C20H13F3N4O3/c21-20(22,23)30-14-3-5-18-16(9-14)26-19(28)15-8-12(2-4-17(15)29-18)13-10-25-27(11-13)7-1-6-24/h2-5,8-11H,1,7H2,(H,26,28)
InChIKeyQNFFSPKLHPKNOX-UHFFFAOYSA-N
MW414.34 g/mol
LogP4.72
Rot. Bonds4

About 3-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]pyrazol-1-yl]propanenitrile

3-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]pyrazol-1-yl]propanenitrile (PubChem CID 139468071) has the molecular formula C20H13F3N4O3 and a molecular weight of 414.34 g/mol. Its IUPAC name is 3-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]pyrazol-1-yl]propanenitrile
PubChem CID139468071
Molecular FormulaC20H13F3N4O3
Molecular Weight414.34 g/mol
Exact Mass414.09
IUPAC Name3-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]pyrazol-1-yl]propanenitrile
SMILESN#CCCn1cc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)cn1
InChIInChI=1S/C20H13F3N4O3/c21-20(22,23)30-14-3-5-18-16(9-14)26-19(28)15-8-12(2-4-17(15)29-18)13-10-25-27(11-13)7-1-6-24/h2-5,8-11H,1,7H2,(H,26,28)
InChIKeyQNFFSPKLHPKNOX-UHFFFAOYSA-N
XLogP4.72
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]pyrazol-1-yl]propanenitrile (CID 139468071) is 3-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]pyrazol-1-yl]propanenitrile is N#CCCn1cc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)cn1.
What is the InChIKey of 3-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]pyrazol-1-yl]propanenitrile?
The InChIKey is QNFFSPKLHPKNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O3/c21-20(22,23)30-14-3-5-18-16(9-14)26-19(28)15-8-12(2-4-17(15)29-18)13-10-25-27(11-13)7-1-6-24/h2-5,8-11H,1,7H2,(H,26,28).
What are the key properties of 3-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]pyrazol-1-yl]propanenitrile?
3-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]pyrazol-1-yl]propanenitrile has a molecular weight of 414.34 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-oxo-3-(trifluoromethoxy)-5H-benzo[b][1,4]benzoxazepin-8-yl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 139468071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).